CID 13911851

Tert-butyl 8-aminooctanoate

Structural Information

Molecular Formula

C₁₂H₂₅NO₂

SMILES

CC(C)(C)OC(=O)CCCCCCCN

InChI

InChI=1S/C12H25NO2/c1-12(2,3)15-11(14)9-7-5-4-6-8-10-13/h4-10,13H2,1-3H3

InChIKey

CGXSJIQNNZPSCT-UHFFFAOYSA-N

Compound name

tert-butyl 8-aminooctanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 93
Patents: 215.18852 Da
Monoisotopic Mass: 0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	216.19580	156.2
[M+Na]+	238.17774	160.8
[M-H]-	214.18124	155.3
[M+NH4]+	233.22234	174.7
[M+K]+	254.15168	159.8
[M+H-H2O]+	198.18578	150.9
[M+HCOO]-	260.18672	176.6
[M+CH3COO]-	274.20237	192.3
[M+Na-2H]-	236.16319	158.7
[M]+	215.18797	158.9
[M]-	215.18907	158.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe